3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile

C16H17BrN4 — CID 43168952

IUPAC3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)Cc1c(N)cccc1Br
InChIInChI=1S/C16H17BrN4/c17-15-5-1-6-16(19)14(15)12-21(9-3-7-18)11-13-4-2-8-20-10-13/h1-2,4-6,8,10H,3,9,11-12,19H2
InChIKeyLHTPTYYRCCVQDR-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.34
Rot. Bonds6

About 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 43168952) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID43168952
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)Cc1c(N)cccc1Br
InChIInChI=1S/C16H17BrN4/c17-15-5-1-6-16(19)14(15)12-21(9-3-7-18)11-13-4-2-8-20-10-13/h1-2,4-6,8,10H,3,9,11-12,19H2
InChIKeyLHTPTYYRCCVQDR-UHFFFAOYSA-N
XLogP3.34
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43443738
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 65013487
3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64995711
3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
4-[[2-cyanoethyl(pyridin-3-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63885763
3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64758935
3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[2-(cyclopropylamino)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61386099
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 66340342
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2,2-dimethylpropanehydrazide
CID 79626812

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile (CID 43168952) is 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)Cc1c(N)cccc1Br.
What is the InChIKey of 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is LHTPTYYRCCVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c17-15-5-1-6-16(19)14(15)12-21(9-3-7-18)11-13-4-2-8-20-10-13/h1-2,4-6,8,10H,3,9,11-12,19H2.
What are the key properties of 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 345.24 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 43168952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).